prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

• ChemBase ID: 8125
• Molecular Formular: C12H5F17O2
• Molecular Mass: 504.1397544
• Monoisotopic Mass: 504.00180914
• SMILES: O=C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC=C
• Canonical SMILES: C=CCOC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H5F17O2/c1-2-3-31-4(30)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2
• InChIKey: DCARDCAPXKDJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
• Synonyms: Allyl perfluorononanoate 97%; Allyl perfluoro-n-nonanoate

Database IDs

• CAS Number: 117374-33-1
• MDL Number: MFCD00080400
• PubChem SID: 160971432
• PubChem CID: 535006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6906257
• LogD (pH = 7.4): 6.6906257
• Log P: 6.6906257
• Molar Refractivity: 60.2617 cm^3
• Polarizability: 23.292908 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 81°C/10mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%